Molecule card · MolClass #50727
17504264
17504264: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17504264Mitochondrial Fusion · compound_name
- MolClass ID
- 50727
- InChIKey
- KSYCFRDZEGMVFC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CSC(Nc2ccc(F)cc2)=C(C#N)C#N
- Standard InChI
- InChI=1S/C18H14FN3S/c1-13-3-2-4-14(9-13)12-23-18(15(10-20)11-21)22-17-7-5-16(19)6-8-17/h2-9,22H,12H2,1H3
- Stored Murcko scaffold
- S([CH]Nc1ccccc1)Cc2ccccc2
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- CD 02452#54290
- CD 02448#80371
- RF 02458#80599
- RF 02465#80600
- RDR 01678#81138
- RDR 01679#81139
- [ClH-].Fc1ccc(NC(=[NH2+])SCc2c(Cl)cccc2Cl)cc1#150781
- [ClH-].Cc1c(C)c(C)c(CSC(=[NH2+])Nc2ccc(F)cc2)c(C)c1C#150782
- Cl.COc1ccccc1NC(=N)SCc1ccccc1#154715
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.037
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17504264